Theoretical Investigation on the Reversible Photoswitch Mechanism of Benzylidene–Oxazolone System
Xuehui Geng,
Jiangyue Wang,
Yuxuan Liu
et al.
Abstract:The design and application of molecular photoswitches have attracted much attention. Herein, we performed a detailed computational study on the photoswitch benzylidene―oxazolone system based on static electronic structure calculations and on‐the‐fly excited‐state dynamic simulations. For the Z and E isomer, we located six and four minimum energy conical intersections (MECIs) between the first excited state (S1) and the ground state (S0), respectively. Among them, the relaxation pathway driven by ring‐puckering… Show more
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